Australian-Structural-Biology-Computing / proteinfold

Protein 3D structure prediction pipeline
https://nf-co.re/proteinfold
MIT License
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Default resource request - change to 8 CPUs and higher system RAM #10

Open keiran-rowell-unsw opened 5 hours ago

keiran-rowell-unsw commented 5 hours ago

https://github.com/Australian-Structural-Biology-Computing/proteinfold/blob/8ce05982ff57ba3722c4e87093307b68f9923d43/conf/katana.config#L18-L20

I'm pretty sure hhblits and jackhammer and locked to ncpu=8 (or something) in the AlphaFold pipeline. So may as well start and end there.

Trillian, k095, also has multiples of 8 CPU per GPU. Will check for the incoming H200 nodes

Also a reasonably large system RAM. 125 GB per GPU?

Might already be handled by lines 70-80, since we basically always want people using the GPU. I don't think we should support CPU offloading for inference

} withLabel:gpu_compute { queue = "${params.gpuQueue}" accelerator = 1 clusterOptions = { "-l select=1:ngpus=1:ncpus=${task.cpus}:mem=${task.memory.toMega()}mb" }

    containerOptions = {
        workflow.containerEngine == "singularity" ? '--nv' : ( workflow.containerEngine == "docker" ? '--gpus all' : none )
    }